3,6-bis (2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine. Structure and energy abilities as a component of solid composite propellants

Abstract

The work addresses to the study of the molecular and crystal structure and properties of a new energy-intensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained by the authors in 2020. NBTAT compound crystallizes in the monoclinic system, space group P2(1)/n, density at room temperature 1.939 g/cm3. The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated, and their comparative analysis was carried out. The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09, and the enthalpy of formation of NBTAT in the solid phase (618 kJ/mol) was estimated. The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated. It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate (AP), dinitramide ammonium salt (ADN), HMX, BTAT at all stages of rocket systems, and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.

Keywords

• Nitrogen heterocycles
• Quantum chemistry
• Enthalpy of formation
• 3,6-bis(2,2,2-trinitroethylnitramino-1,2,4,5-tetrazine
• Crystal structure
• Energetic ability